13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid

C21H19N3O5 — CID 118930345

IUPAC13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid
SMILESO=C(O)c1ccc2cc1OCCOCCOc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C21H19N3O5/c25-20(26)17-5-4-15-13-19(17)29-11-9-27-8-10-28-16-3-1-2-14(12-16)18-6-7-22-21(23-15)24-18/h1-7,12-13H,8-11H2,(H,25,26)(H,22,23,24)
InChIKeyPZYHDYWXXIOABK-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.37
Rot. Bonds1

About 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid

13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid (PubChem CID 118930345) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid.

Molecular Properties

Compound Name13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid
PubChem CID118930345
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid
SMILESO=C(O)c1ccc2cc1OCCOCCOc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C21H19N3O5/c25-20(26)17-5-4-15-13-19(17)29-11-9-27-8-10-28-16-3-1-2-14(12-16)18-6-7-22-21(23-15)24-18/h1-7,12-13H,8-11H2,(H,25,26)(H,22,23,24)
InChIKeyPZYHDYWXXIOABK-UHFFFAOYSA-N
XLogP3.37
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid with MolForge

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Related Compounds

11-(4-propan-2-ylpiperazin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 118930334
11-[4-(cyclopropylmethyl)piperazin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 118930341
11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 118930337
14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 73321221
(16E)-11-morpholin-4-yl-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750251
(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
CID 165412292
N',N'-diethyl-N-methyl-N-(13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-11-yl)ethane-1,2-diamine;N,N-dimethyl-3-[4-(13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-11-yl)piperazin-1-yl]propan-1-amine;11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene;11-(4-morpholin-4-ylpiperidin-1-yl)-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene;N,N,N'-trimethyl-N'-(13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-11-yl)propane-1,3-diamine
CID 161298312
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
N-[4-[[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]sulfamoyl]phenyl]acetamide
CID 138650360
(16E)-14-butan-2-yl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 70887150
7-[(16Z)-22-oxa-5,7,14,29-tetrazatetracyclo[21.3.1.12,6.18,12]nonacosa-1(27),2(29),3,5,8,10,12(28),16,23,25-decaen-14-yl]heptan-2-one
CID 71510875
2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid
CID 167713265

Frequently Asked Questions

What is the IUPAC name of 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid?
The IUPAC name of 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid (CID 118930345) is 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid.
What is the SMILES notation for 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid?
The canonical SMILES for 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid is O=C(O)c1ccc2cc1OCCOCCOc1cccc(c1)-c1ccnc(n1)N2.
What is the InChIKey of 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid?
The InChIKey is PZYHDYWXXIOABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-20(26)17-5-4-15-13-19(17)29-11-9-27-8-10-28-16-3-1-2-14(12-16)18-6-7-22-21(23-15)24-18/h1-7,12-13H,8-11H2,(H,25,26)(H,22,23,24).
What are the key properties of 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid?
13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene-11-carboxylic acid is sourced from PubChem (CID 118930345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).